3-[(2Z)-6-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate

Systemtic Name: 3-[(2Z)-6-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Openeye Name: 3-[(2Z)-6-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate CAS Name: 3-[(2Z)-6-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]-1-propanesulfonate IUPAC Name: 3-[(2Z)-6-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Traditional Name: 3-[(2Z)-6-methyl-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylene]-1,3-benzothiazol-3-yl]propane-1-sulfonate Formula: C20H20N2O3S3 MolecularWeight: 432.5794

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N(C(=CC3=[N+](C4=CC=CC=C4S3)C)S2)CCCS(=O)(=O)[O-]

Isomeric SMILES

CC1=CC2=C(C=C1)N(/C(=C/C3=[N+](C4=CC=CC=C4S3)C)/S2)CCCS(=O)(=O)[O-]

InChI

InChI=1S/C20H20N2O3S3/c1-14-8-9-16-18(12-14)27-20(22(16)10-5-11-28(23,24)25)13-19-21(2)15-6-3-4-7-17(15)26-19/h3-4,6-9,12-13H,5,10-11H2,1-2H3